阳极
镁
扩散
材料科学
锂(药物)
电池(电)
密度泛函理论
化学物理
金属
钠
化学工程
无机化学
枝晶(数学)
化学
电极
热力学
冶金
计算化学
物理化学
物理
功率(物理)
内分泌学
工程类
医学
数学
几何学
作者
Markus Jäckle,Axel Groß
摘要
Lithium and magnesium exhibit rather different properties as battery anode materials with respect to the phenomenon of dendrite formation which can lead to short-circuits in batteries. Diffusion processes are the key to understanding structure forming processes on surfaces. Therefore, we have determined adsorption energies and barriers for the self-diffusion on Li and Mg using periodic density functional theory calculations and contrasted the results to Na which is also regarded as a promising electrode material in batteries. According to our calculations, magnesium exhibits a tendency towards the growth of smooth surfaces as it exhibits lower diffusion barriers than lithium and sodium, and as an hcp metal it favors higher-coordinated configurations in contrast to the bcc metals Li and Na. These characteristic differences are expected to contribute to the unequal tendencies of these metals with respect to dendrite growth.
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